6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid

C12H18O6 — CID 87661643

IUPAC6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid
SMILESC=C(C)C(=O)C(O)COC(=O)CCCCC(=O)O
InChIInChI=1S/C12H18O6/c1-8(2)12(17)9(13)7-18-11(16)6-4-3-5-10(14)15/h9,13H,1,3-7H2,2H3,(H,14,15)
InChIKeyPFDYBNFVSXIJTF-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.68
Rot. Bonds9

About 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid

6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid (PubChem CID 87661643) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid
PubChem CID87661643
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid
SMILESC=C(C)C(=O)C(O)COC(=O)CCCCC(=O)O
InChIInChI=1S/C12H18O6/c1-8(2)12(17)9(13)7-18-11(16)6-4-3-5-10(14)15/h9,13H,1,3-7H2,2H3,(H,14,15)
InChIKeyPFDYBNFVSXIJTF-UHFFFAOYSA-N
XLogP0.68
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid (CID 87661643) is 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid is C=C(C)C(=O)C(O)COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid?
The InChIKey is PFDYBNFVSXIJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(2)12(17)9(13)7-18-11(16)6-4-3-5-10(14)15/h9,13H,1,3-7H2,2H3,(H,14,15).
What are the key properties of 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid?
6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)-6-oxohexanoic acid is sourced from PubChem (CID 87661643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).